[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone

C20H25ClN4O2S — CID 112822227

IUPAC[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone
SMILESCOc1ccc(Cl)cc1CN1CCN(C(=O)C2CCCN2c2nccs2)CC1
InChIInChI=1S/C20H25ClN4O2S/c1-27-18-5-4-16(21)13-15(18)14-23-8-10-24(11-9-23)19(26)17-3-2-7-25(17)20-22-6-12-28-20/h4-6,12-13,17H,2-3,7-11,14H2,1H3
InChIKeyRLNYONXPDGKLGW-UHFFFAOYSA-N
MW420.97 g/mol
LogP3.12
Rot. Bonds5

About [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone

[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone (PubChem CID 112822227) has the molecular formula C20H25ClN4O2S and a molecular weight of 420.97 g/mol. Its IUPAC name is [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone
PubChem CID112822227
Molecular FormulaC20H25ClN4O2S
Molecular Weight420.97 g/mol
Exact Mass420.14
IUPAC Name[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone
SMILESCOc1ccc(Cl)cc1CN1CCN(C(=O)C2CCCN2c2nccs2)CC1
InChIInChI=1S/C20H25ClN4O2S/c1-27-18-5-4-16(21)13-15(18)14-23-8-10-24(11-9-23)19(26)17-3-2-7-25(17)20-22-6-12-28-20/h4-6,12-13,17H,2-3,7-11,14H2,1H3
InChIKeyRLNYONXPDGKLGW-UHFFFAOYSA-N
XLogP3.12
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.97
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone
CID 112822140
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]methanone
CID 55687589
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 47010572
(7S)-7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]azepan-2-one
CID 129402907
(3-aminocyclohexyl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119843700
N-(2-ethylphenyl)-2-[4-[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]piperazin-1-yl]acetamide
CID 112822036
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120632580
1-[(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 9443435
1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 55588565
1-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 175978099
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120641408
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-methyl-1,2-oxazol-5-yl)methanone
CID 71984607

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone?
The IUPAC name of [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone (CID 112822227) is [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone?
The canonical SMILES for [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone is COc1ccc(Cl)cc1CN1CCN(C(=O)C2CCCN2c2nccs2)CC1.
What is the InChIKey of [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone?
The InChIKey is RLNYONXPDGKLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2S/c1-27-18-5-4-16(21)13-15(18)14-23-8-10-24(11-9-23)19(26)17-3-2-7-25(17)20-22-6-12-28-20/h4-6,12-13,17H,2-3,7-11,14H2,1H3.
What are the key properties of [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone?
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone has a molecular weight of 420.97 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 112822227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).